1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate

C48H39ClN2O5 — CID 11828760

About 1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate

1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate (PubChem CID 11828760) has the molecular formula C48H39ClN2O5 and a molecular weight of 759.30 g/mol. Its IUPAC name is 1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate.

Molecular Properties

• Compound Name: 1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate
• PubChem CID: 11828760
• Molecular Formula: C48H39ClN2O5
• Molecular Weight: 759.30 g/mol
• Exact Mass: 758.25
• IUPAC Name: 1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate
• SMILES: CN1c2ccccc2C(C)(C)C12C=Cc1cc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc(-c3ccccc3)c1O2.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C48H39N2O.ClHO4/c1-47(2)42-26-16-17-27-43(42)49(3)48(47)29-28-38-30-40(33-41(46(38)51-48)35-20-10-5-11-21-35)50-44(36-22-12-6-13-23-36)31-39(34-18-8-4-9-19-34)32-45(50)37-24-14-7-15-25-37;2-1(3,4)5/h4-33H,1-3H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: ZFSGYSUXGCQYBH-UHFFFAOYSA-M
• XLogP: 6.40
• TPSA: 108.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.30
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate?

The IUPAC name of 1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate (CID 11828760) is 1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate.

What is the SMILES notation for 1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate?

The canonical SMILES for 1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate is CN1c2ccccc2C(C)(C)C12C=Cc1cc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc(-c3ccccc3)c1O2.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate?

The InChIKey is ZFSGYSUXGCQYBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H39N2O.ClHO4/c1-47(2)42-26-16-17-27-43(42)49(3)48(47)29-28-38-30-40(33-41(46(38)51-48)35-20-10-5-11-21-35)50-44(36-22-12-6-13-23-36)31-39(34-18-8-4-9-19-34)32-45(50)37-24-14-7-15-25-37;2-1(3,4)5/h4-33H,1-3H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate?

1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate has a molecular weight of 759.30 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1',3',3'-trimethyl-8-phenyl-6-(2,4,6-triphenylpyridin-1-ium-1-yl)spiro[chromene-2,2'-indole] perchlorate is sourced from PubChem (CID 11828760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).